Abstract

Nanoelectronics requires the development of a priori technology evaluation for materials and device design that takes into account quantum physical effects and the explicit chemical nature at the atomic scale. Here, we present a cross-platform quantum transport computation tool. Using first-principles electronic structure, it allows for flexible and efficient calculations of materialstransport properties and realistic device simulations to extract current-voltage and transfer characteristics. We apply this computational method to the calculation of the mean free path in siliconnanowires with dopant and surface oxygen impurities. The dependence of transport on basis set is established, with the optimized double zeta polarized basis giving a reasonable compromise between converged results and efficiency. The current-voltage characteristics of ultrascaled (3 nm length) nanowire-based transistors with p-i-p and p-n-p doping profiles are also investigated. It is found that charge self-consistency affects the device characteristics more significantly than the choice of the basis set. These devices yield source-drain tunneling currents in the range of 0.5 nA (p-n-p junction) to 2 nA (p-i-p junction), implying that junctioned transistor designs at these length scales would likely fail to keep carriers out of the channel in the off-state.

Received 10 March 2013Accepted 06 May 2013Published online 30 May 2013

Acknowledgments:

This research was funded by Science Foundation Ireland (SFI) under the Principal Investigator Grant No. 06/IN.1/I857. Partial support was provided through the European Union 7th Framework ICT-FET-Proactive program, SiNAPS project under Contract No. 257856. We also acknowledge computing resources provided by SFI to the Tyndall National Institute and by the SFI and Higher Education Authority Funded Irish Centre for High End Computing.

[Manufacture or treatment of devices consisting of
a plurality of solid state components or integrated circuits formed in or on a common
substrate or of specific parts thereof; Manufacture of integrated circuit devices or of
specific parts thereof, Manufacture or treatment of devices consisting of a plurality of solid state components or integrated circuits formed in or on a common substrate or of specific parts thereof; Manufacture of integrated circuit devices or of specific parts thereof, Manufacture or treatment of devices consisting of a plurality of solid state components or integrated circuits formed in or on a common substrate or of specific parts thereof; Manufacture of integrated circuit devices or of specific parts thereof]